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Enhanced Ferromagnetism in a Mn 3 C 12 N 12 H 12 Sheet
Author(s) -
Liu Junyi,
Sun Qiang
Publication year - 2015
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402713
Subject(s) - ferromagnetism , curie temperature , lattice constant , density functional theory , condensed matter physics , sulfur , lattice (music) , nitrogen , crystallography , chemistry , materials science , computational chemistry , physics , metallurgy , acoustics , organic chemistry , diffraction , optics
Based on a recent experimental study on the Ni 3 C 12 S 12 sheet [ J. Am. Chem. Soc . 2013 , 135 , 2462] and a theoretical study on the Mn 3 C 12 S 12 sheet [ Nanoscale 2013 , 5 , 10404], by using density functional theory combined with a thermodynamic model, it is shown that when sulfur atoms are replaced by NH groups the resulting Mn 3 C 12 N 12 H 12 sheet can exhibit strong ferromagnetism with a Curie temperature of 450 K. The enhanced ferromagnetism is due to two main factors: the reduced lattice constant and nitrogen is more effective in mediating magnetic couplings through p–d exchange interactions. Furthermore, it is also confirmed that the Mn 3 C 12 N 12 H 12 sheet is kinetically and thermally stable, and displays half metallicity.
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